ACCESSION: MSBNK-Keio_Univ-KO004140
RECORD_TITLE: Tolazoline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T030

CH$NAME: Tolazoline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂N₂
CH$EXACT_MASS: 160.10005
CH$SMILES: c(c2)ccc(c2)CC(N1)=NCC1
CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
CH$LINK: KEGG C08199
CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023683

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9100000000-c36b35a2866405756d0a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  42.200 133663.5 1
  43.100 143564.5 1
  44.100 13044567.5 80
  45.100 608911.5 4
  54.200 34653.5 1
  55.200 207921.0 1
  56.000 311881.5 2
  58.100 64356.5 1
  62.800 79208.0 1
  65.100 2683171.0 16
  66.100 19802.0 1
  71.000 336634.0 2
  77.000 594060.0 4
  77.500 24752.5 1
  79.300 727723.5 4
  80.900 84158.5 1
  83.400 316832.0 2
  84.200 2148517.0 13
  89.300 138614.0 1
  90.400 500000.5 3
  91.000 162510063.5 999
  93.100 69307.0 1
  95.100 74257.5 1
  102.900 5400995.5 33
  104.100 341584.5 2
  105.200 1539605.5 9
  106.100 2534656.0 16
  115.100 871288.0 5
  116.200 1415843.0 9
  117.000 2272279.5 14
  118.100 1361387.5 8
  120.100 69307.0 1
  127.100 123762.5 1
  130.100 1193070.5 7
  131.100 242574.5 1
  132.000 940595.0 6
  133.100 465347.0 3
  142.800 89109.0 1
  143.300 49505.0 1
  144.100 64356.5 1
  144.900 69307.0 1
  146.000 29703.0 1
  157.500 39604.0 1
  159.300 440594.5 3
  160.200 990100.0 6
  161.200 10163376.5 62
//